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69260-14-6 molecular structure
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2-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}acetic acid

ChemBase ID: 131077
Molecular Formular: C20H26O5
Molecular Mass: 346.41744
Monoisotopic Mass: 346.17802393
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)OCC(=O)O
Canonical SMILES:
OC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
InChI:
InChI=1S/C20H26O5/c1-20-7-6-14-13-5-3-12(25-10-18(22)23)8-11(13)2-4-15(14)16(20)9-17(21)19(20)24/h3,5,8,14-17,19,21,24H,2,4,6-7,9-10H2,1H3,(H,22,23)/t14-,15-,16+,17-,19+,20+/m1/s1
InChIKey:
SZBWYTRVLQFZGU-UQZPWQSVSA-N

Cite this record

CBID:131077 http://www.chembase.cn/molecule-131077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}acetic acid
IUPAC Traditional name
{[(1S,10R,11S,13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}acetic acid
Synonyms
1,3,5-(10)-Estratriene-3,16α,17β-triol 3-carboxymethyl ether
Estriol 3-carboxymethyl ether
CAS Number
69260-14-6
MDL Number
MFCD00079175
PubChem SID
162225355
24894463
PubChem CID
16219311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E2262 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7795498  H Acceptors
H Donor LogD (pH = 5.5) 0.5725258 
LogD (pH = 7.4) -0.9771799  Log P 2.294475 
Molar Refractivity 91.8331 cm3 Polarizability 36.2233 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E2262 external link
Application
Estriol 3-carboxymethyl ether was coupled to BSA and used as immunogen for raising anti-estriol immunoglobulins.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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